tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C34H47N3O7 — CID 167499444

About tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 167499444) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 167499444
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: COCCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)cc2)CC1
• InChI: InChI=1S/C34H47N3O7/c1-34(2,3)44-31(38)13-12-29(32(35)39)37-21-28-27(33(37)40)6-5-7-30(28)43-23-25-10-8-24(9-11-25)20-36-16-14-26(15-17-36)22-42-19-18-41-4/h5-11,26,29H,12-23H2,1-4H3,(H2,35,39)
• InChIKey: UMPXGRWOBVRLNM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 120.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 167499444) is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COCCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)cc2)CC1.

What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is UMPXGRWOBVRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-34(2,3)44-31(38)13-12-29(32(35)39)37-21-28-27(33(37)40)6-5-7-30(28)43-23-25-10-8-24(9-11-25)20-36-16-14-26(15-17-36)22-42-19-18-41-4/h5-11,26,29H,12-23H2,1-4H3,(H2,35,39).

What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 609.76 g/mol, XLogP of 4.07, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 167499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).